/data/set2/dhfr00008.sdf

http://github.com/rajarshi/cdkr · Unknown · 109 lines · 109 code · 0 blank · 0 comment · 0 complexity · 608c1dcd6b70d6c09aff6476de6abda2 MD5 · raw file 

    

  1. 1-125359
    2. 

  2.   Cerius2 12180216023D 1   1.00000                          
    3. 

  3.  Structure written by MMmdl.
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  12.    -0.2277    1.6761   -1.9694 C   0  0  0  0  0  0
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  18.    -2.8525    3.2237    0.2644 N   0  0  0  0  0  0
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  19.     3.4075    3.4287   -2.0507 Cl  0  0  0  0  0  0
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  20.    -0.8631   -1.2875   -0.3370 C   0  0  0  0  0  0
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  21.     1.2753    2.1508   -4.1424 Cl  0  0  0  0  0  0
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  24.     2.8736   -3.0396   -1.1514 C   0  0  0  0  0  0
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  25.     3.9873   -2.5610   -0.4650 C   0  0  0  0  0  0
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  26.     3.8412   -1.6509    0.5911 C   0  0  0  0  0  0
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  27.     2.5471   -1.2063    0.9595 C   0  0  0  0  0  0
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  28.     4.9675   -1.1796    1.2863 C   0  0  0  0  0  0
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  29.     4.8330   -0.2786    2.3422 C   0  0  0  0  0  0
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  30.     3.5702    0.1606    2.7195 C   0  0  0  0  0  0
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  31.     2.4416   -0.2994    2.0379 C   0  0  0  0  0  0
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  32.     0.1953   -1.2040    0.6248 O   0  0  0  0  0  0
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  33.    -0.9353    1.2484   -2.6783 H   0  0  0  0  0  0
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  34.     2.3012    3.2131    0.5354 H   0  0  0  0  0  0
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  35.     0.1873    2.2746    1.3576 H   0  0  0  0  0  0
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  36.    -5.3027   -1.5714    1.4486 H   0  0  0  0  0  0
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  37.    -5.9804    0.0319    1.6542 H   0  0  0  0  0  0
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  38.    -2.3420    3.6862   -0.4801 H   0  0  0  0  0  0
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  39.    -3.7063    3.6849    0.5611 H   0  0  0  0  0  0
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  40.    -0.5206   -1.0713   -1.3558 H   0  0  0  0  0  0
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  41.    -1.2736   -2.3045   -0.3187 H   0  0  0  0  0  0
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  42.     0.7547   -3.0205   -1.3511 H   0  0  0  0  0  0
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  43.     3.0022   -3.7566   -1.9606 H   0  0  0  0  0  0
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  44.     4.9757   -2.9138   -0.7590 H   0  0  0  0  0  0
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  45.     5.9670   -1.5142    1.0089 H   0  0  0  0  0  0
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  46.     5.7157    0.0772    2.8703 H   0  0  0  0  0  0
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  47.     3.4592    0.8618    3.5444 H   0  0  0  0  0  0
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  48.     1.4645    0.0607    2.3582 H   0  0  0  0  0  0
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  49.   1  2  2  0  0  0
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  50.   1  6  1  0  0  0
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  51.   2  3  1  0  0  0
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  52.   2 13  1  0  0  0
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  53.   3  4  2  0  0  0
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  54.   4  5  1  0  0  0
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  55.   4 16  1  0  0  0
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  56.   5  6  2  0  0  0
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  57.   5  7  1  0  0  0
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  58.   6 14  1  0  0  0
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  59.   7  8  2  0  0  0
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  60.   7 12  1  0  0  0
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  61.   8  9  1  0  0  0
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  78.  18 23  1  0  0  0
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  79.  18 28  1  0  0  0
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  80.  19 20  1  0  0  0
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  81.  19 38  1  0  0  0
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  82.  20 21  2  0  0  0
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  83.  20 39  1  0  0  0
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  84.  21 22  1  0  0  0
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  85.  21 40  1  0  0  0
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  86.  22 23  2  0  0  0
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  87.  22 24  1  0  0  0
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  88.  23 27  1  0  0  0
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  89.  24 25  2  0  0  0
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  90.  24 41  1  0  0  0
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  91.  25 26  1  0  0  0
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  92.  25 42  1  0  0  0
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  93.  26 27  2  0  0  0
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  94.  26 43  1  0  0  0
    95. 

  95.  27 44  1  0  0  0
    96. 

  96. M  END
    97. 

  97. >  <Name>
    98. 

  98. 1-125359
    99. 

  99. >  <Family>
    100. 

  100. A
    101. 

  101. >  <PC_uM>
    102. 

  102. 3.9
    103. 

  103. >  <TG_uM>
    104. 

  104. 0.054
    105. 

  105. >  <RL_uM>
    106. 

  106. 0.113
    107. 

  107. >  <set>
    108. 

  108. 0
    109. 

  109. $$$$
    110.